SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

por Zimmerman, Maxwell I., Porter, Justin R., Ward, Michael D., Singh, Sukrit, Vithani, Neha, Meller, Artur, Mallimadugula, Upasana L., Kuhn, Catherine E., Borowsky, Jonathan H., Wiewiora, Rafal P., Hurley, Matthew F. D., Harbison, Aoife M, Fogarty, Carl A, Coffland, Joseph E., Fadda, Elisa, Voelz, Vincent A., Chodera, John D., Bowman, Gregory R.
Publicado 2020

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

por Zimmerman, Maxwell I., Porter, Justin R., Ward, Michael D., Singh, Sukrit, Vithani, Neha, Meller, Artur, Mallimadugula, Upasana L., Kuhn, Catherine E., Borowsky, Jonathan H., Wiewiora, Rafal P., Hurley, Matthew F. D., Harbison, Aoife M, Fogarty, Carl A, Coffland, Joseph E., Fadda, Elisa, Voelz, Vincent A., Chodera, John D., Bowman, Gregory R.
Publicado 2021

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

por Nigam, AkshatKumar, Hurley, Matthew F. D., Li, Fengling, Konkoǐová, Eva, Klíma, Martin, Trylčová, Jana, Pollice, Robert, Çinaroǧlu, Süleyman Selim, Levin-Konigsberg, Roni, Handjaya, Jasemine, Schapira, Matthieu, Chau, Irene, Perveen, Sumera, Ng, Ho-Leung, Ümit Kaniskan, H., Han, Yulin, Singh, Sukrit, Gorgulla, Christoph, Kundaje, Anshul, Jin, Jian, Voelz, Vincent A., Weber, Jan, Nencka, Radim, Boura, Evzen, Vedadi, Masoud, Aspuru-Guzik, Alán
Publicado 2023